Detailed information for compound 1455456

Basic information

Technical information
  • TDR Targets ID: 1455456
  • Name: N-(2,4-difluorophenyl)-1-[(4-methoxyphenyl)am ino]isoquinoline-4-carboxamide
  • MW: 405.397 | Formula: C23H17F2N3O2
  • H donors: 2 H acceptors: 2 LogP: 4.98 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)Nc1ncc(c2c1cccc2)C(=O)Nc1ccc(cc1F)F
  • InChi: 1S/C23H17F2N3O2/c1-30-16-9-7-15(8-10-16)27-22-18-5-3-2-4-17(18)19(13-26-22)23(29)28-21-11-6-14(24)12-20(21)25/h2-13H,1H3,(H,26,27)(H,28,29)
  • InChiKey: CQCUSZVVZOUJJC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2,4-difluorophenyl)-1-[(4-methoxyphenyl)amino]-4-isoquinolinecarboxamide
  • C128-0022
  • NCGC00104318-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Aminotransferase class III 0.0175 0.1152 0.1767
Plasmodium falciparum ornithine aminotransferase 0.0175 0.1152 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0208 0.0208
Mycobacterium ulcerans L-lysine aminotransferase 0.0175 0.1152 0.1177
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0175 0.1152 0.5
Plasmodium vivax ornithine aminotransferase, putative 0.0175 0.1152 0.5
Echinococcus multilocularis ornithine aminotransferase 0.0175 0.1152 0.1767
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.0407 0.0407
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0034 0 0.5
Brugia malayi chromobox protein homolog 3 0.0047 0.0105 0.0105
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0134 0.0134
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0208 0.0318
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0105 0.0107
Onchocerca volvulus 0.126 1 1
Echinococcus multilocularis ornithine aminotransferase 0.0175 0.1152 0.1767
Brugia malayi MH2 domain containing protein 0.0144 0.0897 0.0897
Trypanosoma cruzi aminopeptidase, putative 0.0034 0 0.5
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0134 0.0137
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.1234 0.9794 1
Schistosoma mansoni chromobox protein 0.0084 0.0407 0.0624
Echinococcus granulosus microtubule associated protein 2 0.0833 0.6521 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0175 0.1152 0.1767
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0134 0.0137
Entamoeba histolytica aminopeptidase, putative 0.0034 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0897 0.0897
Mycobacterium ulcerans acetylornithine aminotransferase 0.0175 0.1152 0.1177
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.6521 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0034 0 0.5
Echinococcus granulosus tumor protein p63 0.0408 0.305 0.4677
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0105 0.0105
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0175 0.1152 0.1177
Mycobacterium ulcerans hypothetical protein 0.1234 0.9794 1
Echinococcus granulosus ornithine aminotransferase 0.0175 0.1152 0.1767
Loa Loa (eye worm) hypothetical protein 0.0047 0.0105 0.0105
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0897 0.0897
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.1234 0.9794 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0175 0.1152 0.1152
Echinococcus multilocularis tumor protein p63 0.0408 0.305 0.4677
Loa Loa (eye worm) hypothetical protein 0.0037 0.0022 0.0022
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0175 0.1152 0.1177
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.6521 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0034 0 0.5
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0407 0.0415
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0407 0.0415
Echinococcus multilocularis Aminotransferase class III 0.0175 0.1152 0.1767
Schistosoma mansoni chromobox protein 0.0084 0.0407 0.0624
Echinococcus granulosus chromobox protein 1 0.0084 0.0407 0.0624
Brugia malayi Heterochromatin protein 1 0.0084 0.0407 0.0407
Onchocerca volvulus 0.006 0.0208 0.0208
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0175 0.1152 0.1177
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0175 0.1152 0.1177
Mycobacterium tuberculosis Probable aminotransferase 0.1234 0.9794 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0105 0.0107
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.1234 0.9794 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.0034 0 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.1234 0.9794 1
Echinococcus granulosus chromobox protein 1 0.0084 0.0407 0.0624
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0034 0 0.5
Echinococcus multilocularis chromobox protein 1 0.0084 0.0407 0.0624
Loa Loa (eye worm) pax transcription factor protein 2 0.126 1 1
Onchocerca volvulus 0.0037 0.0022 0.0022
Echinococcus multilocularis chromobox protein 1 0.0084 0.0407 0.0624
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0034 0 0.5
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0175 0.1152 0.5
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0175 0.1152 0.5
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0034 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) = 10 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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